Surface-site reactivity in small-molecule adsorption: A theoretical study of thiol binding on multi-coordinated gold clusters

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• Hladík, M.; Vetushka, A.; Fejfar, A.; Vázquez, H. Tuning of the gold work function by carborane films studied using density functional theory. Physical chemistry chemical physics : PCCP 2019, 21, 6178–6185. doi:10.1039/c9cp00346k
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• Sánchez-Arenillas, M.; Gálvez-Martínez, S.; Mateo-Martí, E. Sulfur amino acids and alanine on pyrite (100) by X-ray photoemission spectroscopy: Surface or molecular role?. Applied Surface Science 2017, 414, 303–312. doi:10.1016/j.apsusc.2017.04.049
• Tuca, E.; Paci, I. Computer simulations of self-assembled energy materials. Molecular Simulation 2017, 43, 797–807. doi:10.1080/08927022.2017.1306063

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